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IFLAB-ZINC04304991

 MMsINC code: MMs02038044
Type: Ionized
Formula: C18H30NO2+
SMILES:   O(CC(O)C[NH+]1C(CCCC1C)C)c1cccc(C)c1C
InChI:   InChI=1/C18H29NO2/c1-13-7-5-10-18(16(13)4)21-12-17(20)11-19-14(2)8-6-9-15(19)3/h5,7,10,14-15,17,20H,6,8-9,11-12H2,1-4H3/p+1/t14-,15+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.443 g/mol  logS: -3.14918  SlogP: 1.88894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110174  Sterimol/B1: 2.81219  Sterimol/B2: 3.89312  Sterimol/B3: 5.00928
  Sterimol/B4: 5.52987  Sterimol/L: 16.7457 
 
 Surface and Volume Properties
  Accessible surface: 572.922  Positive charged surface: 421.876  Negative charged surface: 151.047  Volume: 321
  Hydrophobic surface: 507.391  Hydrophilic surface: 65.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02038043
IFLAB-ZINC04304991